1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C29H29ClF2N8O — CID 146642242

About 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 146642242) has the molecular formula C29H29ClF2N8O and a molecular weight of 579.06 g/mol. Its IUPAC name is 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 146642242
• Molecular Formula: C29H29ClF2N8O
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.21
• IUPAC Name: 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(N4CC(N(C)C)C4)nc4c(F)c(-c5c(F)ccc6cn[nH]c56)c(Cl)cc34)C2)C1
• InChI: InChI=1S/C29H29ClF2N8O/c1-4-21(41)40-14-29(15-40)7-8-38(13-29)27-18-9-19(30)22(23-20(31)6-5-16-10-33-36-25(16)23)24(32)26(18)34-28(35-27)39-11-17(12-39)37(2)3/h4-6,9-10,17H,1,7-8,11-15H2,2-3H3,(H,33,36)
• InChIKey: NOFRHCNAYJYXDO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146642242) is 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CC(N(C)C)C4)nc4c(F)c(-c5c(F)ccc6cn[nH]c56)c(Cl)cc34)C2)C1.

What is the InChIKey of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is NOFRHCNAYJYXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N8O/c1-4-21(41)40-14-29(15-40)7-8-38(13-29)27-18-9-19(30)22(23-20(31)6-5-16-10-33-36-25(16)23)24(32)26(18)34-28(35-27)39-11-17(12-39)37(2)3/h4-6,9-10,17H,1,7-8,11-15H2,2-3H3,(H,33,36).

What are the key properties of 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 579.06 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-fluoro-1H-indazol-7-yl)quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146642242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).